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Remove some unused variables from MD loop
2013-10-08
M
a
rk
A
braham
R
e
m
o
ve some unused
v
ar
i
ables from MD loop
commit
|
commitdiff
|
tree
2013-10-06
M
a
rk
Abraham
Fixe
d
tr
i
gge
r
ing
o
f
CPU acceleration-sche
m
e d
e
tection
commit
|
commitdiff
|
tree
2013-10-04
Mark Abraham
Further consolidation
of comm
r
ec init
i
aliz
a
t
ion
commit
|
commitdiff
|
tree
2013-10-04
M
ark Abraham
More
cons
o
l
ida
t
i
o
n
o
f MPI
i
n
itia
l
izat
i
o
n
commit
|
commitdiff
|
tree
2013-10-01
M
a
r
k Abrah
a
m
Br
o
ke som
e
useles
s
de
p
endenci
e
s
commit
|
commitdiff
|
tree
2013-10-01
Mark Abr
a
ham
S
p
l
it MPI initialization
from t_commrec con
s
t
ruction
commit
|
commitdiff
|
tree
2013-09-26
Mark Abraham
Un-dup
l
icate gmx_ge
t
time code
commit
|
commitdiff
|
tree
2013-09-26
Ma
r
k Abr
a
ham
Merge bran
c
h release-4-6
commit
|
commitdiff
|
tree
2013-09-26
Mark Abraham
Re
m
o
v
e mdr
u
n -ionize f
e
ature
commit
|
commitdiff
|
tree
2013-09-26
Mark Ab
r
aham
R
e
mo
v
e General
C
oupl
i
ng
T
heory st
u
ff
commit
|
commitdiff
|
tree
2013-09-20
Mark
A
bra
h
am
Remove repeat sfree(state->nose
h
oover_xi)
commit
|
commitdiff
|
tree
2013-09-20
Mark Abraham
M
erge branch
'
release-4-6'
commit
|
commitdiff
|
tree
2013-09-20
Mark
A
braham
Desc
r
ibed a
n
other
w
ay g_tune_pme might re
a
sonably fail
commit
|
commitdiff
|
tree
2013-09-20
Mark Abraham
Fix t
o
tal time measurement
w
ith separate PME nodes
commit
|
commitdiff
|
tree
2013-09-19
Mark Abraham
Fixed readi
n
g h
i
s
t
o
ry_t from ch
e
ckpoint
commit
|
commitdiff
|
tree
2013-09-19
Mark Abraham
Fixed g_tu
n
e_pme assumpt
i
on that MPI i
s
a
v
ailable
commit
|
commitdiff
|
tree
2013-09-18
Mark Abraha
m
Remove for
c
efie
l
d-scan feat
u
re
commit
|
commitdiff
|
tree
2013-08-25
Mark Abraham
Split
u
p
Verl
e
t SIMD kerne
l
s fo
r
faste
r
c
o
mpilation
commit
|
commitdiff
|
tree
2013-08-25
Mar
k
Ab
r
aham
Fix
d
et
e
ction and sugges
t
ion in gmx_cpuid for IBM
Q
PX
commit
|
commitdiff
|
tree
2013-08-25
M
a
rk Abraham
Fixes
f
o
r Bluegene/Q
commit
|
commitdiff
|
tree
2013-08-25
Mark
Ab
r
aham
Consolid
a
ted
N
BNxN
SIMD kernel utili
t
y routin
e
s
commit
|
commitdiff
|
tree
2013-08-25
Mark Abraham
Fi
x
minor wallcycle outp
u
t iss
u
e
s
commit
|
commitdiff
|
tree
2013-08-25
Mark Abrah
a
m
Fixed GMX_DD_DUMP_
G
R
I
D
commit
|
commitdiff
|
tree
2013-08-20
Mark
A
braham
Remove OpenMM
commit
|
commitdiff
|
tree
2013-08-15
M
a
rk
A
bra
h
am
Productive afternoon of meetin
g
s
.
.
.
more quotes!
commit
|
commitdiff
|
tree
2013-08-09
Mark
Abraham
Reordered FFTW fatal e
r
r
o
r; avoids using unset v
a
riables
commit
|
commitdiff
|
tree
2013-08-05
M
a
r
k
Ab
r
aham
Fixed referen
c
e SIMD co
d
e to work wi
t
h MSV
C
commit
|
commitdiff
|
tree
2013-08-01
Mar
k
Abraha
m
R
e
factore
d
preparati
o
n of buffer f
o
r NBN
x
N
table loads
commit
|
commitdiff
|
tree
2013-08-01
Mark Abraham
F
i
xed exam
p
le code function name
commit
|
commitdiff
|
tree
2013-07-30
M
ark Ab
r
a
ham
R
emoved
unused variabl
e
s
commit
|
commitdiff
|
tree
2013-07-26
M
a
rk Ab
r
aham
M
erge bra
n
ch release-4-6 into master
commit
|
commitdiff
|
tree
2013-07-25
Mark Abra
h
am
Clarified
logic in g_wham
commit
|
commitdiff
|
tree
2013-07-25
Mark Ab
r
aham
Fi
n
d mkl
.
h
on more
ic
c
ver
s
i
o
ns
commit
|
commitdiff
|
tree
2013-07-25
Mar
k
Abraham
Update m
a
nagem
e
nt
o
f linear alge
b
ra libr
a
ries
commit
|
commitdiff
|
tree
2013-07-24
Mark Abraha
m
Add five new qu
o
tes
commit
|
commitdiff
|
tree
2013-07-24
Mar
k
Abraha
m
Removed b
u
g
g
y -seppot output
commit
|
commitdiff
|
tree
2013-07-24
Mark Abraham
Merge bra
n
ch release
-
4-6 into
ma
s
ter
commit
|
commitdiff
|
tree
2013-07-18
Mark Ab
r
aham
Fixed pdb
2
gmx -
v
site hydrogen
-o conf
.
pdb
commit
|
commitdiff
|
tree
2013-07-14
M
a
r
k
Abrah
a
m
Fix
e
d
p
o
ssible de
r
eferenc
e
of null
pointer
commit
|
commitdiff
|
tree
2013-07-11
Mark
A
brah
a
m
Fixed t
y
pos
i
n #include guard #defines
commit
|
commitdiff
|
tree
2013-07-09
Mark Abraham
R
emove or
p
han CMake file
commit
|
commitdiff
|
tree
2013-07-07
Mark
Abraham
Fixed minor admin issues
commit
|
commitdiff
|
tree
2013-07-05
Mar
k
Abraham
Bump
v
e
rsion after 4
.
6
.
3
rel
e
ase
commit
|
commitdiff
|
tree
2013-07-01
Mar
k
Abraham
Corrected defi
n
i
ti
o
n of EEL_USER
commit
|
commitdiff
|
tree
2013-06-25
Mark Abr
a
ham
Fixed #in
c
lude
of header
f
o
r
atomics on K-computer
commit
|
commitdiff
|
tree
2013-06-13
Mark Ab
r
aham
Remov
e
unused variables
commit
|
commitdiff
|
tree
2013-05-30
Mark Abraham
Merge "Merge
b
ranch '
r
elease-4-
6
'"
commit
|
commitdiff
|
tree
2013-05-30
Ma
r
k Abra
h
am
New pat
c
h release 4
.
6
.
2
commit
|
commitdiff
|
tree
2013-05-30
Mark Ab
r
a
ham
W
ork around
f
or correct treatment of all-vs-all
commit
|
commitdiff
|
tree
2013-05-25
M
a
rk Abraham
Make FFT detection quieter whe
n
nothing is changing
commit
|
commitdiff
|
tree
2013-05-22
Mark Abraham
Clarify g_gyrate -h
commit
|
commitdiff
|
tree
2013-05-22
Mar
k
Abraham
Fix g_chi -omega
commit
|
commitdiff
|
tree
2013-05-21
Ma
r
k Abraham
Upd
a
ted
grompp cut-off and PME-Switch
che
c
ks
commit
|
commitdiff
|
tree
2013-05-21
M
ark A
b
raham
Hack compiler flags to silence warnings on gcc 4
.
8
commit
|
commitdiff
|
tree
2013-05-17
Mark Abraham
I
n
troduce fatal
err
o
r fo
r
GB with
FE
commit
|
commitdiff
|
tree
2013-05-10
Mark Abraham
Merge "
F
ixe
s
"Function
t
y
pe
U
-B not
implemented in
.
.
.
commit
|
commitdiff
|
tree
2013-05-10
Mar
k
Abraha
m
Me
r
ge "impro
v
e b
u
il
d
wi
t
h Op
e
n
MM
,
still not 100% fi
x
ed
.
.
.
commit
|
commitdiff
|
tree
2013-05-10
Mark
A
braham
Merge "fix
i
n
g
reru
n
wit
h
free energy +
.
xtc or
.
gro
.
.
.
commit
|
commitdiff
|
tree
2013-05-07
Mark
A
braham
Fix
e
xtant references to
f
ormer GPL licensing
commit
|
commitdiff
|
tree
2013-05-02
Mark
A
b
r
aham
Merge "Improve ma
s
ter-s
p
ecifi
c
CMake
behavi
o
r
.
"
commit
|
commitdiff
|
tree
2013-04-29
Mark Abraham
Merge "Upda
t
e linking to
MKL an
d
docume
n
t same
"
int
o
.
.
.
commit
|
commitdiff
|
tree
2013-04-29
M
a
r
k Abr
a
ham
Mer
g
e "ge
n
e
ral SIMD acceleration for a
n
g
les+di
h
edra
l
s
.
.
.
commit
|
commitdiff
|
tree
2013-04-29
Mark A
b
raham
Merge "PME load
balanc
i
ng n
o
w che
c
k
s for PME grid restricti
o
.
.
.
commit
|
commitdiff
|
tree
2013-04-29
M
ark
Abraham
Merge "Fixing a
p
r
o
blem with dh/
d
l
1-4 intera
c
t
i
on
s
.
.
.
commit
|
commitdiff
|
tree
2013-04-26
M
a
r
k Abraham
Merge
"CUD
A
PME ker
n
els
w
it
h
analytical
E
w
al
d
correc
t
ion
.
.
.
commit
|
commitdiff
|
tree
2013-04-26
M
ark
A
b
r
aham
Merge "improved
loa
d
balancing with Verle
t
cut-off
.
.
.
commit
|
commitdiff
|
tree
2013-04-26
Mark Abr
a
h
am
U
p
d
at
e
linking
to MK
L
and document
s
ame
commit
|
commitdiff
|
tree
2013-04-25
Mark A
b
raham
Merg
e
"M
e
rge
b
ran
c
h 'rele
a
se-4-
5
-patches'" into
r
elea
s
e-4-6
commit
|
commitdiff
|
tree
2013-04-22
Mark Ab
r
aham
Merge "Use git snapshots of the tests if are on git
.
.
.
commit
|
commitdiff
|
tree
2013-04-19
Mark Abraham
v-re
s
ca
l
e works w
i
th tau-t >= 0
commit
|
commitdiff
|
tree
2013-04-12
Ma
r
k Abraha
m
M
e
rge "remov
e
d x8
6
spe
c
ifics f
r
om nbn
x
n SIMD kernels
.
.
.
commit
|
commitdiff
|
tree
2013-04-12
Mark Ab
r
ah
a
m
Merg
e
"c
o
rrecte
d
log file wa
l
l time breakdo
w
n" i
n
t
o
.
.
.
commit
|
commitdiff
|
tree
2013-04-12
Mark A
b
raham
Merge "mad
e
P
M
E work
with a mix of 1
a
nd mor
e
thr
e
ads
.
.
.
commit
|
commitdiff
|
tree
2013-03-12
M
ark Abraham
Merge "f
i
x
b
ro
k
e
n
things i
n
mkhtml" into relea
s
e-4-6
commit
|
commitdiff
|
tree
2013-03-11
Mark Abr
a
ham
Ad
d
ed install
g
uide se
c
tio
n
for BL
A
S/LAP
A
C
K
commit
|
commitdiff
|
tree
2013-03-11
Mark Abraham
Merge "Fixes li
n
kage
w
ith FFTW + MKL for
B
L
A
S
/LAPACK
.
.
.
commit
|
commitdiff
|
tree
2013-03-05
Mark Abraham
New patch release 4
.
6
.
1
commit
|
commitdiff
|
tree
2013-03-05
Mark Abraham
F
i
x automated regr
e
ssion tes
t
ing GMXLIB
v
a
l
ue
commit
|
commitdiff
|
tree
2013-03-05
Mark
A
braham
F
i
x regressiontests automated
downl
o
a
d
commit
|
commitdiff
|
tree
2013-03-05
Mark Abraham
Update shell comp
l
etions
commit
|
commitdiff
|
tree
2013-03-05
Mark Abraham
Update ou
t
dated
a
dmin
th
i
ngs
commit
|
commitdiff
|
tree
2013-03-05
M
ark Abraham
Updated
i
nstall gui
d
e
commit
|
commitdiff
|
tree
2013-03-05
M
ark Abraham
Warn if X11 was not
found and
the u
s
er
w
an
t
ed it
commit
|
commitdiff
|
tree
2013-03-05
M
a
rk
A
braham
fix broken t
h
i
ngs in mkhtml
commit
|
commitdiff
|
tree
2013-02-26
Mark
A
b
r
aham
Unc
r
u
s
tified code cha
n
ge
s
since 4
.
6
commit
|
commitdiff
|
tree
2013-02-20
Mark Abrah
a
m
Merge release-
4
-
5-patch
e
s into release-4-6
commit
|
commitdiff
|
tree
2013-02-18
Mark Abraham
F
i
x C
M
ake namespace pollution
commit
|
commitdiff
|
tree
2013-02-15
M
ark Abrah
a
m
Use explicit kerne
l
pointer typec
a
sts
commit
|
commitdiff
|
tree
2013-02-15
Mark Abraham
Merge "Minor fi
x
es to
Verlet
kern
e
ls" into release-4-6
commit
|
commitdiff
|
tree
2013-02-15
Mark
Abrah
a
m
B
ump sh
a
red object versio
n
to 7
commit
|
commitdiff
|
tree
2013-02-15
M
ark Abraham
Merge "
i
mprove
d
PME load
bal
a
nci
n
g reportin
g
" into
.
.
.
commit
|
commitdiff
|
tree
2013-02-15
M
a
rk Abraha
m
Merge "Re-gene
r
at
e
d group kernels" int
o
release-4-6
commit
|
commitdiff
|
tree
2013-02-15
Ma
r
k Abra
h
am
Merg
e
"Unwinds flag dependencies in
g_order
.
" into
.
.
.
commit
|
commitdiff
|
tree
2013-02-15
Mark Abra
h
am
Merge "use legacy
C
U
D
A n
o
n-
b
on
d
ed kerne
l
s only on Fermi
.
.
.
commit
|
commitdiff
|
tree
2013-02-15
Mark Abraham
Merge "Mo
r
e d
e
script
i
v
e Verlet kernel
m
a
cro par
a
meter
.
.
.
commit
|
commitdiff
|
tree
2013-02-15
Mark Abrah
a
m
Mi
n
or fixes to
V
er
l
et
k
ernels
commit
|
commitdiff
|
tree
2013-02-15
Mark Abr
a
ham
Merge "Fix and add Verlet kernel error messag
e
s" in
t
o
.
.
.
commit
|
commitdiff
|
tree
2013-02-13
M
ark Abrah
a
m
Fix
cod
e
bu
g
wi
t
h
t
h
read
-
MPI o
n
PowerPC with xlc
commit
|
commitdiff
|
tree
2013-02-13
Mark
A
braha
m
More desc
r
iptive Verlet
k
ernel macro
p
arameter name
s
commit
|
commitdiff
|
tree
2013-02-13
Mark Abraha
m
Fix and add Verlet kerne
l
error messages
commit
|
commitdiff
|
tree
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